Combined high resolution X-ray and DFT Bader analysis to reveal a proposed Ru–H⋯Si interaction in Cp(IPr)Ru(H)2SiH(Ph)Cl

Autor:	David R. Allan, J. Saßmannshausen, Matthias J. Gutmann, Van Hung Mai, S. Barnett, J.K. Cockcroft, A.E. Aliev
Rok vydání:	2019
Předmět:	Inorganic Chemistry Electron density 010405 organic chemistry Chemistry Materials Chemistry X-ray Physical chemistry High resolution Physical and Theoretical Chemistry 010402 general chemistry 01 natural sciences Basis set 0104 chemical sciences
Zdroj:	Inorganica Chimica Acta. 488:292-298
ISSN:	0020-1693
DOI:	10.1016/j.ica.2019.01.034
Popis:	The compound Cp(IPr)Ru(H)2SiH(Ph)Cl (IPr = 1,3-bis(2,6-diisopropylphenyl)-imidazol-2-ylidene) (1) was subject to low temperature (30 K), high resolution X-ray structural analysis to obtain a high quality electron density map. This map was subject to a Bader analysis to ascertain the possibility of a Ru–H⋯Si interaction. For comparison, DFT calculations employing the well known B3LYP functional in conjunction with a triple zeta basis set was employed. Thus, we not only report the results of a possible Ru–H⋯Si interaction but also benchmark the use of the employed level of theory against experimental results.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ea4a518a92c71aceeb714b6fb26c6cf0 https://doi.org/10.1016/j.ica.2019.01.034 Zobrazit plný text záznamu Full Text from ScienceDirect